2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxyphenol

• ChemBase编号: 766500
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4/c1-26-17-7-3-6-16(18(17)23)20(25)22-11-13-8-9-15(22)12-21(10-13)19(24)14-4-2-5-14/h3,6-7,13-15,23H,2,4-5,8-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BODOJCVLJURMMC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxyphenol
• IUPAC传统名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxyphenol
• 别名: 2-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.71257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3282013
• LogD (pH = 7.4): 2.307989
• Log P: 2.3284667
• 摩尔折射率: 97.5168 cm^3
• 极化性: 37.43745 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3